2-[2-fluoro-4-(3-methoxyphenyl)phenyl]-7-hydroxy-5-methoxy-3H-cyclopenta[d]pyrimidine-4-carboxylic acid

C22H17FN2O5 — CID 91600309

IUPAC2-[2-fluoro-4-(3-methoxyphenyl)phenyl]-7-hydroxy-5-methoxy-3H-cyclopenta[d]pyrimidine-4-carboxylic acid
SMILESCOc1cccc(-c2ccc(-c3nc4c(O)cc(OC)c-4c(C(=O)O)[nH]3)c(F)c2)c1
InChIInChI=1S/C22H17FN2O5/c1-29-13-5-3-4-11(8-13)12-6-7-14(15(23)9-12)21-24-19-16(26)10-17(30-2)18(19)20(25-21)22(27)28/h3-10,26H,1-2H3,(H,24,25)(H,27,28)
InChIKeyABRVYQVFOIOOEH-UHFFFAOYSA-N
MW408.39 g/mol
LogP4.41
Rot. Bonds5

About 2-[2-fluoro-4-(3-methoxyphenyl)phenyl]-7-hydroxy-5-methoxy-3H-cyclopenta[d]pyrimidine-4-carboxylic acid

2-[2-fluoro-4-(3-methoxyphenyl)phenyl]-7-hydroxy-5-methoxy-3H-cyclopenta[d]pyrimidine-4-carboxylic acid (PubChem CID 91600309) has the molecular formula C22H17FN2O5 and a molecular weight of 408.39 g/mol. Its IUPAC name is 2-[2-fluoro-4-(3-methoxyphenyl)phenyl]-7-hydroxy-5-methoxy-3H-cyclopenta[d]pyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name2-[2-fluoro-4-(3-methoxyphenyl)phenyl]-7-hydroxy-5-methoxy-3H-cyclopenta[d]pyrimidine-4-carboxylic acid
PubChem CID91600309
Molecular FormulaC22H17FN2O5
Molecular Weight408.39 g/mol
Exact Mass408.11
IUPAC Name2-[2-fluoro-4-(3-methoxyphenyl)phenyl]-7-hydroxy-5-methoxy-3H-cyclopenta[d]pyrimidine-4-carboxylic acid
SMILESCOc1cccc(-c2ccc(-c3nc4c(O)cc(OC)c-4c(C(=O)O)[nH]3)c(F)c2)c1
InChIInChI=1S/C22H17FN2O5/c1-29-13-5-3-4-11(8-13)12-6-7-14(15(23)9-12)21-24-19-16(26)10-17(30-2)18(19)20(25-21)22(27)28/h3-10,26H,1-2H3,(H,24,25)(H,27,28)
InChIKeyABRVYQVFOIOOEH-UHFFFAOYSA-N
XLogP4.41
TPSA104.67 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.39
LogP ≤ 54.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

7-hydroxy-5-methoxy-2-(4-phenoxyphenyl)-3H-cyclopenta[d]pyrimidine-4-carboxylic acid
CID 90818664
2-[2-fluoro-4-(trifluoromethyl)phenyl]-4,5-bis(3-methoxyphenyl)-1H-imidazole
CID 141217433
2-amino-4-(3-methoxyphenyl)-1H-imidazole-5-carboxylic acid
CID 82475428
2-(2,5-dimethoxyphenyl)-4,5-bis(3-methoxyphenyl)-1H-imidazole
CID 6618129
4,5-bis(3-methoxyphenyl)-2-(2-phenylphenyl)-1H-imidazole
CID 151753479
5-methoxy-3-(3-methoxyphenyl)benzene-1,2-diol
CID 67689440
2-(2-fluorophenyl)-4-(4-methoxyphenyl)-1H-imidazole-5-carboxamide
CID 59587398
2-hydroxy-5-(3-methoxyphenyl)benzoic acid
CID 4564140
2-fluoro-6-(3-methoxyphenyl)phenol
CID 171109408
2-(2,4-dimethoxyphenyl)-4,5-diphenyl-1H-imidazole
CID 1036272
N-[2-fluoro-4-[2-hydroxy-3-(3-methoxyphenyl)phenyl]phenyl]acetamide
CID 166167308
4-(3,4-dimethylphenyl)-2-(3-methoxyphenyl)-5-phenyl-1H-imidazole
CID 1110224

Frequently Asked Questions

What is the IUPAC name of 2-[2-fluoro-4-(3-methoxyphenyl)phenyl]-7-hydroxy-5-methoxy-3H-cyclopenta[d]pyrimidine-4-carboxylic acid?
The IUPAC name of 2-[2-fluoro-4-(3-methoxyphenyl)phenyl]-7-hydroxy-5-methoxy-3H-cyclopenta[d]pyrimidine-4-carboxylic acid (CID 91600309) is 2-[2-fluoro-4-(3-methoxyphenyl)phenyl]-7-hydroxy-5-methoxy-3H-cyclopenta[d]pyrimidine-4-carboxylic acid.
What is the SMILES notation for 2-[2-fluoro-4-(3-methoxyphenyl)phenyl]-7-hydroxy-5-methoxy-3H-cyclopenta[d]pyrimidine-4-carboxylic acid?
The canonical SMILES for 2-[2-fluoro-4-(3-methoxyphenyl)phenyl]-7-hydroxy-5-methoxy-3H-cyclopenta[d]pyrimidine-4-carboxylic acid is COc1cccc(-c2ccc(-c3nc4c(O)cc(OC)c-4c(C(=O)O)[nH]3)c(F)c2)c1.
What is the InChIKey of 2-[2-fluoro-4-(3-methoxyphenyl)phenyl]-7-hydroxy-5-methoxy-3H-cyclopenta[d]pyrimidine-4-carboxylic acid?
The InChIKey is ABRVYQVFOIOOEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17FN2O5/c1-29-13-5-3-4-11(8-13)12-6-7-14(15(23)9-12)21-24-19-16(26)10-17(30-2)18(19)20(25-21)22(27)28/h3-10,26H,1-2H3,(H,24,25)(H,27,28).
What are the key properties of 2-[2-fluoro-4-(3-methoxyphenyl)phenyl]-7-hydroxy-5-methoxy-3H-cyclopenta[d]pyrimidine-4-carboxylic acid?
2-[2-fluoro-4-(3-methoxyphenyl)phenyl]-7-hydroxy-5-methoxy-3H-cyclopenta[d]pyrimidine-4-carboxylic acid has a molecular weight of 408.39 g/mol, XLogP of 4.41, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-fluoro-4-(3-methoxyphenyl)phenyl]-7-hydroxy-5-methoxy-3H-cyclopenta[d]pyrimidine-4-carboxylic acid is sourced from PubChem (CID 91600309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).